cyclosulfamuron_CONF106_water

Title:	cyclosulfamuron_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428136
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H19N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
cyclosulfamuron_CONF106_water
S	-1.478088	1.702038	0.538594
O	-3.999043	-1.245272	0.025762
O	-2.114302	1.759029	1.833479
O	-1.140616	2.933925	-0.140599
O	-0.866824	-1.082087	1.349346
O	3.793312	3.009585	0.418126
O	5.872055	-0.779828	2.111350
N	-2.451907	0.763502	-0.377064
N	-0.023945	0.901368	0.622624
N	1.372066	-0.794861	1.371567
N	2.570116	1.131672	0.869492
N	3.617736	-0.798187	1.732300
C	-4.481521	-2.881187	-1.572702
C	-5.718496	-3.320389	-0.834202
C	-4.468449	-4.088997	-0.652804
C	-3.765823	-1.678088	-1.100499
C	-2.760460	-1.025177	-1.974918
C	-2.107457	0.171564	-1.594002
C	-2.411742	-1.601651	-3.200587
C	-1.169787	0.748405	-2.446887
C	-1.464442	-1.038572	-4.031857
C	-0.848666	0.143103	-3.648349
C	0.088378	-0.365820	1.134137
C	2.569569	-0.112638	1.316489
C	3.741353	1.760458	0.848123
C	4.778750	-0.158633	1.702273
C	4.913309	1.152967	1.262130
C	2.587483	3.650055	0.007123
C	5.771373	-2.119079	2.589548
H	-4.464373	-3.100666	-2.628889
H	-6.063650	-2.699982	-0.018205
H	-6.502369	-3.748667	-1.443955
H	-4.367710	-5.053009	-1.132317
H	-3.933595	-3.987836	0.282628
H	-2.877581	-2.522603	-3.516317
H	-0.691428	1.682568	-2.194785
H	-3.089211	0.171210	0.174922
H	-1.214509	-1.513375	-4.969900
H	-0.114052	0.609495	-4.290683
H	1.433833	-1.741379	1.722802
H	5.864782	1.663554	1.248364
H	1.868471	3.716408	0.823929
H	2.136223	3.148086	-0.849121
H	2.874458	4.655351	-0.287552
H	5.123584	-2.187628	3.462897
H	6.780677	-2.405417	2.871437
H	5.409538	-2.797325	1.817604
H	0.848298	1.444517	0.526223

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N9	1.662127
S1	N8	1.633280
S1	O4	1.446629
S1	O3	1.443864
O2	C16	1.228896
O5	C23	1.213163
O6	C28	1.425885
O6	C25	1.322088
O7	C29	1.425624
O7	C26	1.322325
N8	C18	1.396415
N8	H37	1.030366
N9	C23	1.371141
N9	H48	1.032043
N10	C24	1.379302
N10	C23	1.374156
N10	H40	1.011473
N11	C25	1.329520
N11	C24	1.322163
N12	C26	1.325852
N12	C24	1.319671
C13	C15	1.518285
C13	C14	1.506117
C13	C16	1.477378
C13	H30	1.078886
C14	C15	1.478608
C14	H31	1.081613
C14	H32	1.081516
C15	H34	1.082282
C15	H33	1.081388
C16	C17	1.483798
C17	C18	1.415521
C17	C19	1.398639
C18	C20	1.392617
C19	C21	1.380379
C19	H35	1.079279
C20	C22	1.383120
C20	H36	1.079372
C21	C22	1.386584
C21	H38	1.080661
C22	H39	1.081560
C25	C27	1.383448
C26	C27	1.390010
C27	H41	1.079903
C28	H43	1.090304
C28	H42	1.090208
C28	H44	1.086190
C29	H45	1.089527
C29	H47	1.089422
C29	H46	1.086345

Solvation input


CPCM Dielectric	-0.05071792Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.73244049	Eh
Nuclear Repulsion	3065.98211468	Eh
Electronic Energy	-4848.71455517	Eh
One Electron Energy	-8537.61171137	Eh
Two Electron Energy	3688.89715620	Eh
Potential Energy	-3558.87554219	Eh
Kinetic Energy	1776.14310170	Eh
Virial Ratio	2.00370991
Dispersion correction	-0.024893837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.42233	3.09959	2.67726
y	-13.77200	11.49973	-2.27227
z	-8.25653	5.75925	-2.49728
μ [Debye]			10.95256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.73244049	Eh
Final Single Point Energy	-1782.75733433
CPCM Dielectric	-0.05071792	Eh
Nuclear Repulsion	3065.98211468	Eh
Dispersion correction	-0.024893837	Eh

Report data

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